Abstract
Two new computer methods designed to reveal structural features of unknown compounds by means of low resolution mass spectra are presented. Both methods use the results of a spectral similarity search in a mass spectral database. The first one proceeds by intersecting selected structures in order to find maximal common substructures, while the second proceeds by decomposing these structures to derive fragments following a model of primary fragmentation of organic molecules. Reliability of the revealed fragments is estimated by comparing an unknown compound's spectrum with the computed spectral images of each fragment. The usefulness and limitations of the two proposed methods are estimated by using a set of test examples. In many cases the two methods are complementary, whereas overall, the second looks more promising both for revealing large structural fragments and for generation of candidate structures, because the fragments revealed have only one or two free valences and rarely overlap one another.
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